Data quality metrics extracted from 8q9s.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "5af427cea9e7cb6ddffd9ae36342ae5f",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 46.217,
    "b": 47.682,
    "c": 50.562,
    "alpha": 66.83,
    "beta": 89.43,
    "gamma": 88.93
  },
  "wavelengths": [0.97624],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.483,1.352],
    "number_observations_unique": 56703,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "R(meas)",
        "value": 0.104
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 65.3
      },
      {
        "type": "Redundancy",
        "value": 7.2
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.519,1.352],
      "number_observations_unique": 2835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.482
        },
        {
          "type": "R(meas)",
          "value": 1.598
        },
        {
          "type": "R(pim)",
          "value": 0.594
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 11.1
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.589
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):